1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol

C14H16BrFN2OS — CID 66070826

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
SMILESCc1nn(C)c(CC(O)CSc2cccc(F)c2)c1Br
InChIInChI=1S/C14H16BrFN2OS/c1-9-14(15)13(18(2)17-9)7-11(19)8-20-12-5-3-4-10(16)6-12/h3-6,11,19H,7-8H2,1-2H3
InChIKeyOOMYMSSLQFZEDO-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.33
Rot. Bonds5

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol (PubChem CID 66070826) has the molecular formula C14H16BrFN2OS and a molecular weight of 359.26 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
PubChem CID66070826
Molecular FormulaC14H16BrFN2OS
Molecular Weight359.26 g/mol
Exact Mass358.02
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
SMILESCc1nn(C)c(CC(O)CSc2cccc(F)c2)c1Br
InChIInChI=1S/C14H16BrFN2OS/c1-9-14(15)13(18(2)17-9)7-11(19)8-20-12-5-3-4-10(16)6-12/h3-6,11,19H,7-8H2,1-2H3
InChIKeyOOMYMSSLQFZEDO-UHFFFAOYSA-N
XLogP3.33
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanol
CID 115814442
1-(2,4-difluorophenyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
CID 66071849
1-(3-bromothiophen-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
CID 66070207
1-(2-bromo-5-methoxyphenyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
CID 66070196
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol
CID 79445087
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(dimethylamino)propan-2-ol
CID 79088051
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)-2-methylpropan-2-ol
CID 114833403
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol
CID 79954429
1-(3-fluorophenyl)sulfanyl-3-(furan-2-yl)propan-2-ol
CID 83175265
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2-methylphenyl)butan-2-ol
CID 105108296
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2-fluoro-5-methylphenyl)ethanol
CID 115814385
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 66071376

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol (CID 66070826) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol is Cc1nn(C)c(CC(O)CSc2cccc(F)c2)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol?
The InChIKey is OOMYMSSLQFZEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2OS/c1-9-14(15)13(18(2)17-9)7-11(19)8-20-12-5-3-4-10(16)6-12/h3-6,11,19H,7-8H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol has a molecular weight of 359.26 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 66070826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).